2-(2,4-difluorophenoxy)-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 667789
• 分子式: C19H17F2N3O2
• 平均质量: 357.3539864
• 单一同位素质量: 357.12888324
• SMILES: n1(c(ncc1)C)c1c(CNC(=O)COc2c(cc(cc2)F)F)cccc1
• Canonical SMILES: O=C(COc1ccc(cc1F)F)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C19H17F2N3O2/c1-13-22-8-9-24(13)17-5-3-2-4-14(17)11-23-19(25)12-26-18-7-6-15(20)10-16(18)21/h2-10H,11-12H2,1H3,(H,23,25)
• InChIKey: HCXBUYGSWMRKMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenoxy)-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(2,4-difluorophenoxy)-N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-(2,4-difluorophenoxy)-N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.767914
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6547863
• LogD (pH = 7.4): 2.4727983
• Log P: 2.6063976
• 摩尔折射率: 102.7592 cm^3
• 极化性: 35.532803 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.41
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6